1-(3-bromobut-3-en-1-yl)-2-chlorobenzene

• ChemBase ID: 73768
• Molecular Formular: C10H10BrCl
• Molecular Mass: 245.5434
• Monoisotopic Mass: 243.96544
• SMILES: BrC(=C)CCc1ccccc1Cl
• Canonical SMILES: BrC(=C)CCc1ccccc1Cl
• InChI: InChI=1S/C10H10BrCl/c1-8(11)6-7-9-4-2-3-5-10(9)12/h2-5H,1,6-7H2
• InChIKey: MLSNVIQQHNBSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromobut-3-en-1-yl)-2-chlorobenzene
• IUPAC Traditional name: 1-(3-bromobut-3-en-1-yl)-2-chlorobenzene
• Synonyms: 2-Bromo-4-(2-chlorophenyl)but-1-ene; 2-(3-Bromobut-3-en-1-yl)chlorobenzene

Database IDs

• MDL Number: MFCD00671897
• PubChem SID: 162038687
• PubChem CID: 24721721

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3659935
• LogD (pH = 7.4): 4.3659935
• Log P: 4.3659935
• Molar Refractivity: 57.4393 cm^3
• Polarizability: 21.91357 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true